CID 131842305

Dtp-gdp

Structural Information

Molecular Formula
C65H116N6O21
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C65H116N6O21/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(79)87-41-48(90-55(80)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-88-64(86)44(4)67-53(78)37-36-49(61(66)83)71-62(84)43(3)68-63(85)45(5)89-59(50(38-72)69-46(6)75)60(51(77)39-73)92-65-56(70-47(7)76)58(82)57(81)52(40-74)91-65/h38,43-45,48-52,56-60,65,73-74,77,81-82H,8-37,39-42H2,1-7H3,(H2,66,83)(H,67,78)(H,68,85)(H,69,75)(H,70,76)(H,71,84)/t43-,44-,45+,48+,49+,50-,51+,52+,56+,57+,58+,59+,60+,65-/m0/s1
InChIKey
DNUXJWBKTMJNEP-JVSLBXKQSA-N
Compound name
[(2R)-3-[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

830
Patents

1316.8193 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.8266 358.5
[M+Na]+ 1339.8085 348.1
[M-H]- 1315.8120 364.8
[M+NH4]+ 1334.8531 357.1
[M+K]+ 1355.7825 343.1
[M+H-H2O]+ 1299.8166 336.6
[M+HCOO]- 1361.8175 355.7
[M+CH3COO]- 1375.8332 356.4
[M+Na-2H]- 1337.7940 399.0
[M]+ 1316.8188 373.5
[M]- 1316.8198 373.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe